N-[(3,4-difluorophenyl)methyl]-3-[1-(3-phenoxypropanoyl)piperidin-3-yl]propanamide

• ChemBase编号: 534652
• 分子式: C24H28F2N2O3
• 平均质量: 430.4875264
• 单一同位素质量: 430.20679921
• SMILES: N1(C(=O)CCOc2ccccc2)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C24H28F2N2O3/c25-21-10-8-19(15-22(21)26)16-27-23(29)11-9-18-5-4-13-28(17-18)24(30)12-14-31-20-6-2-1-3-7-20/h1-3,6-8,10,15,18H,4-5,9,11-14,16-17H2,(H,27,29)
• InChIKey: AXHXAJIMIUECGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-3-[1-(3-phenoxypropanoyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-3-[1-(3-phenoxypropanoyl)piperidin-3-yl]propanamide
• 别名: N-(3,4-difluorobenzyl)-3-[1-(3-phenoxypropanoyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.214745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.381825
• LogD (pH = 7.4): 3.381825
• Log P: 3.381825
• 摩尔折射率: 114.1661 cm^3
• 极化性: 43.74181 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.43
• LOG S: -5.53
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9